3,6-dimethyl-8-propoxyocta-1,6-diene

C13H24O — CID 91496108

IUPAC3,6-dimethyl-8-propoxyocta-1,6-diene
SMILESC=CC(C)CCC(C)=CCOCCC
InChIInChI=1S/C13H24O/c1-5-10-14-11-9-13(4)8-7-12(3)6-2/h6,9,12H,2,5,7-8,10-11H2,1,3-4H3
InChIKeyCYNIKMUJBCEBNB-UHFFFAOYSA-N
MW196.33 g/mol
LogP3.96
Rot. Bonds8

About 3,6-dimethyl-8-propoxyocta-1,6-diene

3,6-dimethyl-8-propoxyocta-1,6-diene (PubChem CID 91496108) has the molecular formula C13H24O and a molecular weight of 196.33 g/mol. Its IUPAC name is 3,6-dimethyl-8-propoxyocta-1,6-diene.

Molecular Properties

Compound Name3,6-dimethyl-8-propoxyocta-1,6-diene
PubChem CID91496108
Molecular FormulaC13H24O
Molecular Weight196.33 g/mol
Exact Mass196.18
IUPAC Name3,6-dimethyl-8-propoxyocta-1,6-diene
SMILESC=CC(C)CCC(C)=CCOCCC
InChIInChI=1S/C13H24O/c1-5-10-14-11-9-13(4)8-7-12(3)6-2/h6,9,12H,2,5,7-8,10-11H2,1,3-4H3
InChIKeyCYNIKMUJBCEBNB-UHFFFAOYSA-N
XLogP3.96
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.33
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,6-dimethyl-8-propoxyocta-1,6-diene?
The IUPAC name of 3,6-dimethyl-8-propoxyocta-1,6-diene (CID 91496108) is 3,6-dimethyl-8-propoxyocta-1,6-diene.
What is the SMILES notation for 3,6-dimethyl-8-propoxyocta-1,6-diene?
The canonical SMILES for 3,6-dimethyl-8-propoxyocta-1,6-diene is C=CC(C)CCC(C)=CCOCCC.
What is the InChIKey of 3,6-dimethyl-8-propoxyocta-1,6-diene?
The InChIKey is CYNIKMUJBCEBNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24O/c1-5-10-14-11-9-13(4)8-7-12(3)6-2/h6,9,12H,2,5,7-8,10-11H2,1,3-4H3.
What are the key properties of 3,6-dimethyl-8-propoxyocta-1,6-diene?
3,6-dimethyl-8-propoxyocta-1,6-diene has a molecular weight of 196.33 g/mol, XLogP of 3.96, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-dimethyl-8-propoxyocta-1,6-diene is sourced from PubChem (CID 91496108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).